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2,7,8-trimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
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ChemBase ID:
420208
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Molecular Formular:
C18H21N5O
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Molecular Mass:
323.39224
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Monoisotopic Mass:
323.17461032
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SMILES and InChIs
SMILES:
c12c(c(C(=O)NC(Cn3ncnc3)C)cc(n1)C)ccc(c2C)C
Canonical SMILES:
CC(NC(=O)c1cc(C)nc2c1ccc(c2C)C)Cn1cncn1
InChI:
InChI=1S/C18H21N5O/c1-11-5-6-15-16(7-12(2)21-17(15)14(11)4)18(24)22-13(3)8-23-10-19-9-20-23/h5-7,9-10,13H,8H2,1-4H3,(H,22,24)
InChIKey:
ARFMVEUVPINEPF-UHFFFAOYSA-N
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Cite this record
CBID:420208 http://www.chembase.cn/molecule-420208.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,7,8-trimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
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IUPAC Traditional name
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2,7,8-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
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Synonyms
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2,7,8-trimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]quinoline-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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Acid pKa
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15.391888
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.3128278
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LogD (pH = 7.4)
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2.3229358
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Log P
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2.323066
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Molar Refractivity
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105.2136 cm3
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Polarizability
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36.11367 Å3
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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4
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H Acceptors
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4
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H Donor
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1
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Log P
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3.1
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LOG S
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-4.21
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent